N-(3-chloro-4-methoxyphenyl)-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C15H12ClF2N5O2 — CID 1093923

IUPACN-(3-chloro-4-methoxyphenyl)-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)cc1Cl
InChIInChI=1S/C15H12ClF2N5O2/c1-7-5-10(12(17)18)23-15(19-7)21-13(22-23)14(24)20-8-3-4-11(25-2)9(16)6-8/h3-6,12H,1-2H3,(H,20,24)
InChIKeyCHRWUZGALWBXHD-UHFFFAOYSA-N
MW367.74 g/mol
LogP3.28
Rot. Bonds4

About N-(3-chloro-4-methoxyphenyl)-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-(3-chloro-4-methoxyphenyl)-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1093923) has the molecular formula C15H12ClF2N5O2 and a molecular weight of 367.74 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1093923
Molecular FormulaC15H12ClF2N5O2
Molecular Weight367.74 g/mol
Exact Mass367.06
IUPAC NameN-(3-chloro-4-methoxyphenyl)-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)cc1Cl
InChIInChI=1S/C15H12ClF2N5O2/c1-7-5-10(12(17)18)23-15(19-7)21-13(22-23)14(24)20-8-3-4-11(25-2)9(16)6-8/h3-6,12H,1-2H3,(H,20,24)
InChIKeyCHRWUZGALWBXHD-UHFFFAOYSA-N
XLogP3.28
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.74
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 1093923) is N-(3-chloro-4-methoxyphenyl)-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is CHRWUZGALWBXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2N5O2/c1-7-5-10(12(17)18)23-15(19-7)21-13(22-23)14(24)20-8-3-4-11(25-2)9(16)6-8/h3-6,12H,1-2H3,(H,20,24).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-(3-chloro-4-methoxyphenyl)-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 367.74 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1093923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).